Research interests

 

Keywords: DFT, TD-DFT, FT-IR, Raman, SERS, RMN, RES, UV-Vis,  semiempirical methods
Electronic structures, molecular properties, biomolecules

The research activity in my group is focused on the geometric and electronic structure and properties of molecules and complex molecular systems with relevance in nanotechnology or with biomedical applications. Thus, the following research directions are considered:

1. Geometric and electronic structures of biomolecules

• Decreased Interactions between Calmodulin and a Mutant Huntingtin Model Might Reduce the Cytotoxic Level of Intracellular Ca2+: A Molecular Dynamics Study, Sanda Moldovean, Vasile Chis,  International Journal of Molecular Sciences, 22 (2021) 9025,  DOI: https://doi.org/10.3390/ijms22169025

• Specific key-point mutations along the helical conformation of Huntingtin-Exon 1 protein might have an antagonistic effect on the toxic helical content’s formation, Sanda Moldovean, Vasile Chiș, ACS Chemical Neuroscience, 11 (2020) 2881-2889, DOI: 10.1021/acschemneuro.0c00493

• Theoretical and Experimental Vibrational Characterization of Biologically Active Nd(III) Complex, Irena Kostova, Jan Mojžiš, Vasile Chiș, Molecules, 26 (2021) 2726, DOI: https://doi.org/10.3390/molecules26092726

• Vibrational and NMR properties of 2,2’-biquinolines: experimental and computational spectroscopy study, Elisabeta I. Szerb, Réka-Anita Domokos, Carmen Creţu, Massimo La Deda, and Vasile Chiş, Journal of Nanoscience and Nanotechnology, 21 (2021) 2404-2412, DOI: 10.1166/jnn.2021.18969

• Color-specific porosity in double pigmented natural 3d-nanoarchitectures of blue crab shell, Fran Nekvapil, Simona Cintă Pinzaru, Lucian Barbu–Tudoran, Branko Glamuzina, Vasile Chis, Tudor Tamas, Maria Suciu, Scientific Reports, 10 (2020) 3019, DOI: 10.1038/s41598-020-60031-4

• Molecular Dynamics simulations applied to structural and dynamical transitions of the HTT protein:  A review, Sanda Moldovean, Vasile Chiş, Molecular Dynamics simulations applied to structural and dynamical transitions of the HTT protein:  A review, ACS Chemical Neuroscience, 11 (2020) 105-120, DOI: 10.1021/acschemneuro.9b00561

• Structural, spectroscopic and theoretical studies of sodium (2-carbamoylphenoxy) acetate salt, Alexandru TURZA, Ana Maria Raluca GHERMAN, Vasile CHIȘ, Camelia BERGHIAN-GROSAN, Gheorghe BORODI, , Journal of Molecular Structure, 1200 (2020) 127016, DOI: https://doi.org/10.1016/j.molstruc.2019.127016

• Diverse coordination of aroylhydrazones toward iron(III) in solid state and in solution: spectrometric, spectroscopic and computational study, Tomislav Benković, Darko Kontrec, Saša Kazazić, Vasile Chiş, Snežana Miljanić, Nives Galić, Molecular diversity,  (2019) , DOI: doi.org/10.1007/s11030-019-09989-6

• Multiple dynamics of aroylhydrazone induced by mutual effect of solvent and light - spectroscopic and computational study, Tomislav Benković, Adriana Kenđel, Jelena Parlov-Vuković, Darko Kontrec, Vasile Chis, Snezana Miljanic, Nives Galic, Journal of Molecular Liquids, 255 (2018) 18-25 DOI: https://doi.org/10.1016/j.molliq.2018.01.158

• Aromatic hydrazones derived from nicotinic acid hydrazide as fluorimetric pH sensing molecules: structural analysis by computational and spectroscopic methods in solid phase and in solution, T. Benković, A. Kenđel, J. Parlov-Vuković, D. Kontrec, V. Chiş, S. Miljanić, N. Galić, Spectrochimica Acta A, 190 (2018) 259-267. DOI: https://doi.org/10.1016

• Characterization of clinically relevant fungi via SERS fingerprinting assisted by novel chemometric models, Dina, Nicoleta Elena; Gherman, Ana Maria Raluca; Chis, Vasile; Sarbu, Costel; Wieser, Andreas; Bauer, David; Haisch, Christoph, Analytical Chemistry, (2018)  DOI: https://doi.org/10.1021/acs.analchem.7b03124

• NIR-Raman spectrum and DFT calculations of okadaic acid DSP marine biotoxin microprobe, Simona Cinta Pinzaru, Csilla Muller, Istvan Todor, Branko Glamuzina, Vasile Chis, Journal of Raman Spectroscopy, 47 (2016) 636-642 DOI: https://doi.org/10.1002/jrs.4870

• FTIR, FT-Raman, SERS and DFT study on melamine, N.E. Mircescu, M. Oltean, V. Chiş, N. Leopold, Vibrational Spectroscopy, 62 (2012) 165-171

2. Conformational landscapes of the active pharmaceutical ingredients

• Experimental and computational Raman spectroscopies applied to 2-methoxy-2-methylpropylisonitrile (MIBI) ligand of the 99mTc-sestamibi radiopharmaceutical, George Crișan, Ana-Maria Macea, Gabriel Andrieș, Vasile Chiș, Journal of Molecular Structure, 1246 (2021) 131159-, DOI: https://doi.org/10.1016/j.molstruc.2021.131159

• Conformational preference and spectroscopical characteristics of the active pharmaceutical ingredient Levetiracetam,  Raluca Luchian, Emil Vinţeler, Cosmina Chiş, Mihai Vasilescu, Nicolae Leopold, João P. Prates Ramalho, Vasile Chiş, Journal of Pharmaceutical Sciences, 106 (2017) 3564-3573  DOI: 10.1016/j.xphs.2017.08.008

• Molecular structure of phenytoin: NMR, UV-Vis and quantum chemical calculations, Raluca Luchian, Emil Vinteler, Cosmina Chis, Mihai Vasilescu, Nicolae Leopold, Vasile Chis, Croatica Chemica Acta, 88 (2015) 511-522

• Conformational landscape and low lying excited states of imatinib, Emil Vinţeler, Nicoleta-Florina Stan, Raluca Luchian, Călin Căinap, João P. Prates-Ramalho, Vasile Chiş, Journal of Molecular Modeling, 2015, 21, 84

3. Weak intermolecular interactions

• Distinguishing Binding Modes of a New Phosphonium Dye with DNA by Surface-Enhanced Raman Spectroscopy, Snezana Miljanic, Adriana Kendel, Morana Novak, Todor G. Deliqeorqiev, Ivo Crnolatac, Ivo Piantanida and Vasile Chis, RSC Advances, 6 (2016) 41927-41936.

• Weakly bound PTCDI and PTCDA dimers studied by using MP2 and DFT methods with dispersion correction,
  Mircea Oltean, George Sergiu Mile, Mihai Vidrighin, Nicolae Leopold, Vasile Chis,
  Physical Chemistry Chemical Physics, 2013, 15, 13978-13990,  doi: 10.1039/c3cp44644a

• Investigations of the supramolecular structure of individual diphenylalanine nano- and microtubes by polarized Raman micro-spectroscopy, Banyat Lekprasert, Vladimir Korolkov, Alexandra Falamas, Vasile Chis, Clive J. Roberts, Saul J. B. Tendler, Ioan Notingher, Biomacromolecules, 13 (2012) 2181-2187

4. Adsorption of molecules on surfaces

• Adsorption of Trans- and cis-Resveratrol on Graphene, Reka-Anita Domokos, Monica Potara, Simion Aştilean, Vasile Chiş, Physica Status Solidi B, 256 (2018) 1800335, DOI: 10.1002/pssb.201800335

• Adsorption of sulfamethoxazole molecule on silver colloids: A joint SERS and DFT study, Alia Ungurean, Mircea Oltean, Leontin David, Nicolae Leopold, João P. Prates Ramalho, Vasile Chiş, Journal of Molecular Structure, 1073 (2014) 71-76

• DFT Study and Quantitative Detection by Surface-Enhanced Raman Scattering (SERS) of Ethyl Carbamate, D. Yang, N.E. Mircescu, H. Zhou, N. Leopold, V. Chiș, M. Oltean, Y. Ying, C. Haisch, Journal of Raman Spectroscopy, 44 (2013) 1491–1496; DOI: 10.1002/jrs.4375

5. Photophysics of biomolecules

• Excitation energies for anionic drugs predicted by PBE0, TPSS and τHCTH density functionals, Vasile Chis, Emil Vinteler,  Journal of Molecular Structure, 1245 (2021) 131120-, DOI: https://doi.org/10.1016/j.molstruc.2021.131120

• Absorption spectra of PTCDI: a combined UV-Vis and TD-DFT study, Mircea Oltean, Adrian Calborean, George Mile, Mihai Vidrighin, Monica Iosin, Loredana Leopold, Dana Maniu, Nicolae Leopold, Vasile Chiş, Spectrochimica Acta A, 97 (2012) 703-710

6. Chiral discrimination

• A chiral electrochemical system based on L-Cysteine modified gold nanoparticles for propranolol enantiodiscrimination: Electroanalysis and Computational modelling, Stoian Ioan – Adrian, Iacob Bogdan-Cezar, João P. Prates Ramalho, Iuliu O. Marian, Vasile Chiş, Bodoki Ede, Oprean Radu, Electrochimica Acta, 326 (2019) 134961, DOI: 10.1016/j.electacta.2019.134961, 0013-4686

• Surface mediated chiral interactions between cyclodextrins and propranolol enantiomers: a SERS and DFT study, Rares Stiufiuc, Cristian Iacovita, Gabriela Stiufiuc, Ede Bodoki, Vasile Chiş, Constantin M. Lucaciu, Physical Chemistry Chemical Physics, 2015, 17, 1281-1289.

• Adsorption geometry of propranolol enantiomers on silver nanoparticles, Rares Stiufiuc, Cristian Iacovita, Constantin M. Lucaciu, Gabriela Stiufiuc, Raul Nicoara, Mircea Oltean,  Vasile Chis, Ede Bodoki, Journal of Molecular Structure, 2013, 1031, 201-206

  << Back...